Molecule

ID:115792

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁N₃O₃
Molecular Mass
221.21264
Exact Mass
221.08004123
Charge
0
InChI
InChI=1S/C10H11N3O3/c1-14-7-4-2-3-5-8(7)15-6-9-12-13-10(11)16-9/h2-5H,6H2,1H3,(H2,11,13)
InChIKey
GEAJENUTDQCTPJ-UHFFFAOYSA-N
Canonic Smiles
COc1ccccc1OCc1nnc(o1)N
Isomeric Smiles
o1c(nnc1COc1c(OC)cccc1)N
Calculated Properties
JChem
Acid pKa
11.507267
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.2923062
LogD (pH = 7.4)
0.2922747
Log P
0.29230663
Molar Refractivity
58.0233
Polarizability
21.279465
Polar Surface Area
83.4
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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